ChemFOnt: Showing chemical card for 4-hydroxyhexanoic acid (CFc000320467)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:46 UTC

Chemfont ID

CFc000320467

Molecule Identification

Common Name

4-hydroxyhexanoic acid

Definition

4-Hydroxyhexanoic acid, also known as 4-hydroxycaproate, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 4-Hydroxyhexanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxyhexanoate	Generator
4-Hydroxycaproate	MeSH
4-Hydroxycaproic acid	MeSH

Chemical Formula

C₆H₁₂O₃

Average Molecular Weight

132.159

Monoisotopic Molecular Weight

132.078644246

IUPAC Name

4-hydroxyhexanoic acid

Traditional Name

DL-4-hydroxy caproic acid

CAS Registry Number

Not Available

SMILES

CCC(O)CCC(O)=O

InChI Identifier

InChI=1S/C6H12O3/c1-2-5(7)3-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)

InChI Key

ABIKNKURIGPIRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy fatty acids (LMFA01050013 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	179 g/L	ALOGPS
logP	0.47	ALOGPS
logP	0.42	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.74 m³·mol⁻¹	ChemAxon
Polarizability	14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

167895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193477

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxyhexanoic acid (CFc000320467)

MOL for CFc000320467 (4-hydroxyhexanoic acid)

3D MOL for CFc000320467 (4-hydroxyhexanoic acid)

3D SDF for CFc000320467 (4-hydroxyhexanoic acid)

3D-SDF for CFc000320467 (4-hydroxyhexanoic acid)

PDB for CFc000320467 (4-hydroxyhexanoic acid)

3D PDB for CFc000320467 (4-hydroxyhexanoic acid)

SMILES for CFc000320467 (4-hydroxyhexanoic acid)

INCHI for CFc000320467 (4-hydroxyhexanoic acid)

Structure for CFc000320467 (4-hydroxyhexanoic acid)

3D Structure for CFc000320467 (4-hydroxyhexanoic acid)